element(s): ['C', 'Mn'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9431', '1.3488297', '0.89862637', '0.37845848', '0.56712778', '0.029672433', '0.33831967', '0.81496354', '0.93566727', '0.1567848'] Parameter values for parameter set 1: ['5.636', '1.3743967', '0.90780696', '0.36751887', '0.55844258', '0.056055676', '0.31365719', '0.83073414', '0.92782292', '0.17830425'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn'] representative atom coordinates = [[0.37845848 0.25 0.56712778] [0.02967243 0.25 0.33831967] [0.81496354 0.93566727 0.1567848 ]] spacegroup = 62 cell = [[4.9431, 0, 0], [0, 6.6674, 0], [0, 0, 4.442]] ========================================= Step Time Energy fmax BFGS: 0 11:43:55 -104.632818 19.062858 BFGS: 1 11:43:55 -109.791668 17.113284 BFGS: 2 11:43:55 -112.581551 15.250996 BFGS: 3 11:43:55 -114.564593 13.816657 BFGS: 4 11:43:55 -116.246103 12.637500 BFGS: 5 11:43:55 -117.713378 11.650156 BFGS: 6 11:43:55 -118.968215 10.492471 BFGS: 7 11:43:55 -120.120008 9.687006 BFGS: 8 11:43:55 -121.110531 8.728653 BFGS: 9 11:43:55 -121.996386 7.937120 BFGS: 10 11:43:55 -122.769950 7.151798 BFGS: 11 11:43:55 -123.448406 6.430832 BFGS: 12 11:43:55 -124.038538 5.749378 BFGS: 13 11:43:55 -124.549191 5.116263 BFGS: 14 11:43:55 -124.987631 4.519965 BFGS: 15 11:43:55 -125.360582 3.960043 BFGS: 16 11:43:55 -125.674658 3.438100 BFGS: 17 11:43:55 -125.934756 2.946630 BFGS: 18 11:43:55 -126.146076 2.486559 BFGS: 19 11:43:55 -126.313795 2.056685 BFGS: 20 11:43:55 -126.442827 1.656555 BFGS: 21 11:43:55 -126.538079 1.286457 BFGS: 22 11:43:55 -126.604451 0.946542 BFGS: 23 11:43:55 -126.647236 0.638743 BFGS: 24 11:43:55 -126.672604 0.548927 BFGS: 25 11:43:55 -126.688593 0.685779 BFGS: 26 11:43:55 -126.704770 0.754767 BFGS: 27 11:43:56 -126.725364 0.764342 BFGS: 28 11:43:56 -126.750346 0.717673 BFGS: 29 11:43:56 -126.778320 0.636882 BFGS: 30 11:43:56 -126.805757 0.572701 BFGS: 31 11:43:56 -126.828030 0.469073 BFGS: 32 11:43:56 -126.842976 0.330739 BFGS: 33 11:43:56 -126.848209 0.170786 BFGS: 34 11:43:56 -126.849120 0.136390 BFGS: 35 11:43:56 -126.851001 0.117360 BFGS: 36 11:43:56 -126.851923 0.104956 BFGS: 37 11:43:56 -126.853925 0.071651 BFGS: 38 11:43:56 -126.854613 0.027045 BFGS: 39 11:43:56 -126.854776 0.010188 BFGS: 40 11:43:56 -126.854794 0.005712 BFGS: 41 11:43:56 -126.854800 0.002193 BFGS: 42 11:43:56 -126.854802 0.000769 BFGS: 43 11:43:56 -126.854802 0.000394 BFGS: 44 11:43:56 -126.854802 0.000303 BFGS: 45 11:43:56 -126.854802 0.000196 BFGS: 46 11:43:57 -126.854802 0.000083 BFGS: 47 11:43:57 -126.854802 0.000047 BFGS: 48 11:43:57 -126.854802 0.000018 BFGS: 49 11:43:57 -126.854802 0.000004 BFGS: 50 11:43:57 -126.854802 0.000001 BFGS: 51 11:43:57 -126.854802 0.000000 BFGS: 52 11:43:57 -126.854802 0.000000 BFGS: 53 11:43:57 -126.854802 0.000000 BFGS: 54 11:43:57 -126.854802 0.000000 BFGS: 55 11:43:57 -126.854802 0.000000 Minimization converged after 55 steps. Maximum force component: 4.739366824589119e-09 eV/Angstrom Maximum stress component: 9.674526541154327e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.38093242 0.25 0.55930432] [0.11906758 0.75 0.05930432] [0.61906758 0.75 0.44069568] [0.88093242 0.25 0.94069568] [0.02920799 0.25 0.36750726] [0.47079201 0.75 0.86750726] [0.97079201 0.75 0.63249274] [0.52920799 0.25 0.13249274] [0.81805853 0.94042523 0.15271854] [0.68194147 0.05957477 0.65271854] [0.18194147 0.44042523 0.84728146] [0.31805853 0.55957477 0.34728146] [0.18194147 0.05957477 0.84728146] [0.31805853 0.94042523 0.34728146] [0.81805853 0.55957477 0.15271854] [0.68194147 0.44042523 0.65271854]] cellpar = Cell([[5.442733548906635, 1.8567264323369155e-35, 0.0], [-2.452814002997575e-36, 6.770441254431247, 0.0], [0.0, 0.0, 4.6236759318600305]]) forces = [[-3.61252443e-09 -1.23237148e-44 -4.73936682e-09] [ 3.61252443e-09 1.23237148e-44 -4.73936682e-09] [ 3.61252443e-09 1.33523410e-30 4.73936682e-09] [-3.61252443e-09 -5.00712789e-31 4.73936682e-09] [ 2.25401754e-09 -6.67617052e-31 -1.18779642e-09] [-2.25401754e-09 -1.33523410e-30 -1.18779642e-09] [-2.25401754e-09 -2.67046821e-30 1.18779642e-09] [ 2.25401754e-09 -3.67189379e-30 1.18779642e-09] [ 6.40268402e-10 3.12522324e-09 -1.70584320e-09] [-6.40268402e-10 -3.12522324e-09 -1.70584320e-09] [-6.40268402e-10 3.12522324e-09 1.70584320e-09] [ 6.40268402e-10 -3.12522324e-09 1.70584320e-09] [-6.40268402e-10 -3.12522324e-09 1.70584320e-09] [ 6.40268402e-10 3.12522324e-09 1.70584320e-09] [ 6.40268402e-10 -3.12522324e-09 -1.70584320e-09] [-6.40268402e-10 3.12522324e-09 -1.70584320e-09]] stress = [ 6.42455352e-11 -9.67452654e-11 2.74047579e-11 0.00000000e+00 0.00000000e+00 7.75097387e-47] energy per atom = -7.928425136305552 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn'] representative atom coordinates = [[0.36751887 0.25 0.55844258] [0.05605568 0.25 0.31365719] [0.83073414 0.92782292 0.17830425]] spacegroup = 62 cell = [[5.636, 0, 0], [0, 7.7461, 0], [0, 0, 5.1164]] ========================================= Step Time Energy fmax BFGS: 0 11:43:59 -106.059250 6.905877 BFGS: 1 11:43:59 -107.135598 6.724673 BFGS: 2 11:43:59 -108.139276 6.562978 BFGS: 3 11:43:59 -109.107389 6.426096 BFGS: 4 11:43:59 -110.050540 6.304978 BFGS: 5 11:43:59 -110.973890 6.193003 BFGS: 6 11:43:59 -111.879782 6.086190 BFGS: 7 11:43:59 -112.769151 5.981968 BFGS: 8 11:43:59 -113.642570 5.883319 BFGS: 9 11:43:59 -114.500475 5.780337 BFGS: 10 11:43:59 -115.343377 5.669179 BFGS: 11 11:43:59 -116.170309 5.551160 BFGS: 12 11:43:59 -116.981734 5.424066 BFGS: 13 11:43:59 -117.777269 5.289161 BFGS: 14 11:43:59 -118.556544 5.144842 BFGS: 15 11:43:59 -119.317159 4.984128 BFGS: 16 11:43:59 -120.057858 4.824790 BFGS: 17 11:43:59 -120.775719 4.666794 BFGS: 18 11:43:59 -121.466344 4.491512 BFGS: 19 11:43:59 -122.126613 4.304504 BFGS: 20 11:43:59 -122.752208 4.108187 BFGS: 21 11:43:59 -123.338350 3.903890 BFGS: 22 11:43:59 -123.879976 3.688123 BFGS: 23 11:43:59 -124.372328 3.460134 BFGS: 24 11:43:59 -124.811449 3.224294 BFGS: 25 11:43:59 -125.194613 2.973489 BFGS: 26 11:43:59 -125.520676 2.707770 BFGS: 27 11:43:59 -125.790974 2.439779 BFGS: 28 11:43:59 -126.008013 2.149735 BFGS: 29 11:43:59 -126.176296 1.849509 BFGS: 30 11:43:59 -126.301635 1.539916 BFGS: 31 11:43:59 -126.391345 1.228705 BFGS: 32 11:43:59 -126.453738 0.920801 BFGS: 33 11:43:59 -126.498045 0.968438 BFGS: 34 11:43:59 -126.533402 1.158439 BFGS: 35 11:43:59 -126.567580 1.281418 BFGS: 36 11:43:59 -126.604874 1.334002 BFGS: 37 11:44:00 -126.646477 1.312456 BFGS: 38 11:44:00 -126.688939 1.221820 BFGS: 39 11:44:00 -126.727190 1.078865 BFGS: 40 11:44:00 -126.761359 0.902602 BFGS: 41 11:44:00 -126.790534 0.696337 BFGS: 42 11:44:00 -126.813847 0.477154 BFGS: 43 11:44:00 -126.830208 0.305980 BFGS: 44 11:44:00 -126.838982 0.322189 BFGS: 45 11:44:00 -126.842136 0.331395 BFGS: 46 11:44:00 -126.846083 0.283604 BFGS: 47 11:44:00 -126.849410 0.163729 BFGS: 48 11:44:00 -126.851259 0.108435 BFGS: 49 11:44:00 -126.853389 0.083960 BFGS: 50 11:44:00 -126.854443 0.047903 BFGS: 51 11:44:00 -126.854743 0.016465 BFGS: 52 11:44:00 -126.854784 0.006732 BFGS: 53 11:44:00 -126.854794 0.004701 BFGS: 54 11:44:00 -126.854799 0.005021 BFGS: 55 11:44:00 -126.854801 0.002904 BFGS: 56 11:44:00 -126.854802 0.000809 BFGS: 57 11:44:00 -126.854802 0.000195 BFGS: 58 11:44:00 -126.854802 0.000058 BFGS: 59 11:44:00 -126.854802 0.000009 BFGS: 60 11:44:00 -126.854802 0.000002 BFGS: 61 11:44:00 -126.854802 0.000001 BFGS: 62 11:44:00 -126.854802 0.000000 BFGS: 63 11:44:00 -126.854802 0.000000 BFGS: 64 11:44:00 -126.854802 0.000000 BFGS: 65 11:44:00 -126.854802 0.000000 BFGS: 66 11:44:00 -126.854802 0.000000 BFGS: 67 11:44:00 -126.854802 0.000000 BFGS: 68 11:44:00 -126.854802 0.000000 Minimization converged after 68 steps. Maximum force component: 6.646822843861534e-09 eV/Angstrom Maximum stress component: 9.49327890043044e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.38093242 0.25 0.55930432] [0.11906758 0.75 0.05930432] [0.61906758 0.75 0.44069568] [0.88093242 0.25 0.94069568] [0.02920799 0.25 0.36750726] [0.47079201 0.75 0.86750726] [0.97079201 0.75 0.63249274] [0.52920799 0.25 0.13249274] [0.81805853 0.94042523 0.15271854] [0.68194147 0.05957477 0.65271854] [0.18194147 0.44042523 0.84728146] [0.31805853 0.55957477 0.34728146] [0.18194147 0.05957477 0.84728146] [0.31805853 0.94042523 0.34728146] [0.81805853 0.55957477 0.15271854] [0.68194147 0.44042523 0.65271854]] cellpar = Cell([[5.442733548923765, 3.113357768239689e-36, 0.0], [-1.2180162320778755e-35, 6.770441254328635, 0.0], [0.0, 0.0, 4.6236759318597]]) forces = [[-6.64682284e-09 -3.33808526e-31 -3.11716768e-09] [ 6.64682284e-09 2.67046821e-30 -3.11716768e-09] [ 6.64682284e-09 2.67046821e-30 3.11716768e-09] [-6.64682284e-09 -2.67046821e-30 3.11716768e-09] [-3.14948994e-09 2.67046821e-30 -3.44008079e-09] [ 3.14948994e-09 -1.33523410e-30 -3.44008079e-09] [ 3.14948994e-09 2.33665968e-30 3.44008079e-09] [-3.14948994e-09 5.34093642e-30 3.44008079e-09] [ 2.32308251e-09 -1.49510700e-09 -3.71519917e-10] [-2.32308251e-09 1.49510700e-09 -3.71519917e-10] [-2.32308251e-09 -1.49510700e-09 3.71519917e-10] [ 2.32308251e-09 1.49510700e-09 3.71519917e-10] [-2.32308251e-09 1.49510700e-09 3.71519917e-10] [ 2.32308251e-09 -1.49510700e-09 3.71519917e-10] [ 2.32308251e-09 1.49510700e-09 -3.71519917e-10] [-2.32308251e-09 -1.49510700e-09 -3.71519917e-10]] stress = [-8.98844987e-12 -9.49327890e-11 2.46427029e-11 0.00000000e+00 0.00000000e+00 2.48102198e-46] energy per atom = -7.92842513630541 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0